## Abstract

Using the Metropolis Monte Carlo integration technique, we calculate upper bounds to the correlation energy of a Be atom for a variety of wave functions. With this method, it is simple to treat unconventional wave functions, including those which depend on the interelectronic distance r_{ij}. We obtain about 40% of the correlation energy by using only a simple two-parameter Jastrow function of r_{ij} with a single Slater determinant of Hartree-Fock orbitals. A four configuration wave function with this Jastrow function yields 87% of the correlation energy. Several wave functions derived from nonvariational methods are shown to give no correlation energy when used in a strictly variational computation.

Original language | English (US) |
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Pages (from-to) | 1064-1067 |

Number of pages | 4 |

Journal | The Journal of chemical physics |

Volume | 76 |

Issue number | 2 |

DOIs | |

State | Published - Jan 1 1982 |

Externally published | Yes |

## ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry